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Compound Detail

CHEMBL5879318

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CNCC(=O)N1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C6CCC6)c5c4)n3)ccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5879318
Phase Preclinical
Structure Type MOL
InChI Key UTDIUAOBXDHROL-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

518.6
MW (Da)
4.05
ALogP
8
HBA
2
HBD
100.9
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28F2N8O
MW 518.57
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.35

Activity Summary

IC50 12 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4
CHEMBL331
 IC50 8.74 8.74 1.8 2
Cyclin-dependent kinase 6
CHEMBL2508
 IC50 8.54 8.54 2.9 2
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 7.18 7.18 65.8 2
Cyclin-dependent kinase 1
CHEMBL308
 IC50 6.92 6.92 119.0 2
Cyclin-dependent kinase 2
CHEMBL301
 IC50 6.89 6.89 129.0 2
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 5.94 5.94 1153.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4 IC50 = 1.83 nM 8.74 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 4 IC50 = 1.83 nM 8.74 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 6 IC50 = 2.88 nM 8.54 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 6 IC50 = 2.88 nM 8.54 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 9 IC50 = 65.8 nM 7.18 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 9 IC50 = 65.8 nM 7.18 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 1 IC50 = 119.0 nM 6.92 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 1 IC50 = 119.0 nM 6.92 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 2 IC50 = 129.0 nM 6.89 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 2 IC50 = 129.0 nM 6.89 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 7 IC50 = 1153.0 nM 5.94 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 7 IC50 = 1153.0 nM 5.94 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -

Data from ChEMBL 36 via Core Engine